5-ethyl-5-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 570141
• 分子式: C26H29N5O2S
• 平均质量: 475.60576
• 单一同位素质量: 475.20419619
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2sc(nc2)c2ccccc2)CC1)CC)Cc1ncccc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C26H29N5O2S/c1-2-26(24(32)31(25(33)29-26)17-21-10-6-7-13-27-21)20-11-14-30(15-12-20)18-22-16-28-23(34-22)19-8-4-3-5-9-19/h3-10,13,16,20H,2,11-12,14-15,17-18H2,1H3,(H,29,33)
• InChIKey: RKXRHUULOHMOJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-piperidinyl}-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.220683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7793495
• LogD (pH = 7.4): 2.564542
• Log P: 3.5568552
• 摩尔折射率: 141.8347 cm^3
• 极化性: 51.655926 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.54
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6